REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wsh_1_C DATA FIRST_RESID -3 DATA SEQUENCE HHHXXKEIAT EYSFIKYTEL ELDDNGSIKQ LSIPNKYNVI YAIAINDELV DATA SEQUENCE YIGKTKNLRK RINYYRTAIN RXXXXXDSTK SALIHSALKE GSKVEFYARQ DATA SEQUENCE CFNLSXTNEL GTXTIATIDL EAPLFIKLFN PPWNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.219 175.328 -0.181 0.000 0.993 -3 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 -3 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 -2 H N 2.398 121.443 119.070 -0.041 0.000 2.764 -2 H HA 0.058 4.613 4.556 -0.001 0.000 0.341 -2 H C 0.454 175.703 175.328 -0.132 0.000 1.072 -2 H CA 0.276 56.262 56.048 -0.104 0.000 1.444 -2 H CB 1.005 30.616 29.762 -0.252 0.000 1.458 -2 H HN 0.599 nan 8.280 nan 0.000 0.572 3 E N 1.663 121.859 120.200 -0.006 0.000 2.015 3 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 3 E C 2.000 178.602 176.600 0.003 0.000 0.991 3 E CA 1.200 57.593 56.400 -0.011 0.000 0.802 3 E CB -0.270 29.437 29.700 0.011 0.000 0.759 3 E HN 0.097 nan 8.360 nan 0.000 0.447 4 I N 2.262 122.797 120.570 -0.057 0.000 2.151 4 I HA -0.285 3.885 4.170 -0.001 0.000 0.243 4 I C 2.615 178.775 176.117 0.071 0.000 1.080 4 I CA 1.561 62.828 61.300 -0.056 0.000 1.339 4 I CB -0.774 36.920 38.000 -0.511 0.000 1.039 4 I HN 0.063 nan 8.210 nan 0.000 0.409 5 A N -0.390 122.419 122.820 -0.019 0.000 1.892 5 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 5 A C 2.444 180.145 177.584 0.195 0.000 1.188 5 A CA 2.815 54.940 52.037 0.146 0.000 0.631 5 A CB -1.338 17.744 19.000 0.137 0.000 0.822 5 A HN 0.450 nan 8.150 nan 0.000 0.447 6 T N -0.660 113.958 114.554 0.107 0.000 2.770 6 T HA -0.075 4.275 4.350 -0.001 0.000 0.263 6 T C 1.829 176.551 174.700 0.036 0.000 1.039 6 T CA 1.426 63.570 62.100 0.074 0.000 1.142 6 T CB -0.221 68.668 68.868 0.035 0.000 0.868 6 T HN 0.621 nan 8.240 nan 0.000 0.435 7 E N -0.045 120.144 120.200 -0.019 0.000 2.085 7 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 7 E C 0.590 176.999 176.600 -0.319 0.000 0.994 7 E CA 1.145 57.407 56.400 -0.230 0.000 0.801 7 E CB -0.002 29.479 29.700 -0.366 0.000 0.743 7 E HN 0.569 nan 8.360 nan 0.000 0.453 8 Y N -0.733 119.731 120.300 0.275 0.000 2.706 8 Y HA 0.260 4.809 4.550 -0.001 0.000 0.255 8 Y C 0.072 176.107 175.900 0.225 0.000 1.163 8 Y CA -0.402 57.907 58.100 0.348 0.000 1.174 8 Y CB 0.708 39.532 38.460 0.607 0.000 1.200 8 Y HN -0.213 nan 8.280 nan 0.000 0.544 9 S N 0.447 116.303 115.700 0.260 0.000 3.631 9 S HA -0.246 4.224 4.470 -0.001 0.000 0.366 9 S C -0.397 174.242 174.600 0.065 0.000 0.993 9 S CA 0.330 58.616 58.200 0.143 0.000 1.167 9 S CB -2.029 61.218 63.200 0.079 0.000 0.909 9 S HN 0.383 nan 8.310 nan 0.000 0.478 10 F N 0.658 120.688 119.950 0.133 0.000 2.411 10 F HA 0.533 5.059 4.527 -0.002 0.000 0.355 10 F C 0.591 176.548 175.800 0.262 0.000 1.117 10 F CA -0.769 57.328 58.000 0.161 0.000 1.139 10 F CB 0.713 39.777 39.000 0.108 0.000 1.120 10 F HN 0.077 nan 8.300 nan 0.000 0.493 11 I N 3.841 124.614 120.570 0.338 0.000 2.392 11 I HA 0.162 4.332 4.170 -0.001 0.000 0.295 11 I C 0.149 176.345 176.117 0.131 0.000 0.985 11 I CA -0.837 60.606 61.300 0.239 0.000 1.221 11 I CB 1.397 39.479 38.000 0.137 0.000 1.366 11 I HN 0.411 nan 8.210 nan 0.000 0.467 12 K N 4.624 124.936 120.400 -0.147 0.000 2.453 12 K HA -0.122 4.197 4.320 -0.001 0.000 0.280 12 K C 0.013 176.512 176.600 -0.168 0.000 1.045 12 K CA 0.578 56.499 56.287 -0.610 0.000 1.059 12 K CB 0.359 32.538 32.500 -0.536 0.000 0.901 12 K HN 0.623 nan 8.250 nan 0.000 0.475 13 Y N 3.166 123.337 120.300 -0.215 0.000 2.314 13 Y HA 0.123 4.673 4.550 -0.000 0.000 0.294 13 Y C 0.591 176.451 175.900 -0.066 0.000 1.139 13 Y CA 0.780 58.838 58.100 -0.070 0.000 1.162 13 Y CB 0.732 39.205 38.460 0.021 0.000 1.121 13 Y HN 0.616 nan 8.280 nan 0.000 0.529 14 T N -0.113 114.402 114.554 -0.065 0.000 2.830 14 T HA 0.225 4.574 4.350 -0.001 0.000 0.322 14 T C -2.088 172.622 174.700 0.017 0.000 1.501 14 T CA -0.822 61.201 62.100 -0.129 0.000 1.036 14 T CB 1.487 70.228 68.868 -0.211 0.000 1.379 14 T HN 0.217 nan 8.240 nan 0.000 0.493 15 E N 3.345 123.538 120.200 -0.013 0.000 2.145 15 E HA 0.502 4.851 4.350 -0.001 0.000 0.270 15 E C -0.510 176.110 176.600 0.033 0.000 0.906 15 E CA -0.620 55.799 56.400 0.032 0.000 0.761 15 E CB 0.845 30.545 29.700 0.000 0.000 1.116 15 E HN 0.563 nan 8.360 nan 0.000 0.408 16 L N 3.525 124.794 121.223 0.077 0.000 2.439 16 L HA 0.242 4.581 4.340 -0.001 0.000 0.269 16 L C 0.346 177.225 176.870 0.015 0.000 1.179 16 L CA 0.447 55.314 54.840 0.046 0.000 0.828 16 L CB 0.467 42.572 42.059 0.077 0.000 1.106 16 L HN 0.577 nan 8.230 nan 0.000 0.467 17 E N 2.522 122.721 120.200 -0.002 0.000 2.340 17 E HA 0.500 4.849 4.350 -0.001 0.000 0.273 17 E C -1.299 175.298 176.600 -0.006 0.000 0.891 17 E CA -0.856 55.541 56.400 -0.004 0.000 0.757 17 E CB 2.788 32.484 29.700 -0.007 0.000 1.231 17 E HN 0.393 nan 8.360 nan 0.000 0.439 18 L N 2.634 123.857 121.223 -0.000 0.000 2.312 18 L HA 0.242 4.581 4.340 -0.001 0.000 0.281 18 L C 0.122 176.997 176.870 0.008 0.000 1.070 18 L CA -0.648 54.197 54.840 0.007 0.000 0.805 18 L CB 0.600 42.669 42.059 0.015 0.000 1.174 18 L HN 0.616 nan 8.230 nan 0.000 0.434 19 D N 0.254 120.661 120.400 0.012 0.000 2.411 19 D HA 0.029 4.668 4.640 -0.001 0.000 0.251 19 D C 0.320 176.627 176.300 0.012 0.000 1.201 19 D CA -0.520 53.485 54.000 0.009 0.000 0.996 19 D CB 0.646 41.451 40.800 0.009 0.000 1.101 19 D HN 0.338 nan 8.370 nan 0.000 0.504 20 D N -1.081 119.325 120.400 0.009 0.000 2.310 20 D HA -0.133 4.506 4.640 -0.001 0.000 0.212 20 D C 0.831 177.138 176.300 0.011 0.000 0.965 20 D CA 0.656 54.662 54.000 0.009 0.000 0.879 20 D CB -0.245 40.559 40.800 0.006 0.000 0.921 20 D HN 0.334 nan 8.370 nan 0.000 0.510 21 N N -0.035 118.673 118.700 0.013 0.000 2.314 21 N HA 0.030 4.769 4.740 -0.001 0.000 0.200 21 N C 0.904 176.428 175.510 0.022 0.000 1.135 21 N CA 0.565 53.624 53.050 0.015 0.000 0.835 21 N CB 0.270 38.764 38.487 0.013 0.000 0.989 21 N HN 0.145 nan 8.380 nan 0.000 0.478 22 G N -0.358 108.459 108.800 0.027 0.000 2.160 22 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.251 22 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.251 22 G C -0.036 174.903 174.900 0.064 0.000 1.008 22 G CA 0.669 45.794 45.100 0.041 0.000 0.724 22 G HN 0.472 nan 8.290 nan 0.000 0.514 23 S N -0.768 114.964 115.700 0.054 0.000 2.549 23 S HA 0.714 5.183 4.470 -0.001 0.000 0.297 23 S C 0.721 175.352 174.600 0.052 0.000 1.115 23 S CA -0.870 57.374 58.200 0.073 0.000 1.059 23 S CB 0.630 63.861 63.200 0.052 0.000 1.046 23 S HN 0.433 nan 8.310 nan 0.000 0.506 24 I N 4.444 125.046 120.570 0.054 0.000 2.505 24 I HA 0.098 4.267 4.170 -0.001 0.000 0.287 24 I C 0.787 176.907 176.117 0.006 0.000 1.104 24 I CA -0.162 61.138 61.300 0.001 0.000 1.387 24 I CB 0.270 38.237 38.000 -0.056 0.000 1.404 24 I HN 0.542 nan 8.210 nan 0.000 0.528 25 K N 5.778 126.176 120.400 -0.002 0.000 2.494 25 K HA 0.003 4.322 4.320 -0.001 0.000 0.273 25 K C 0.084 176.677 176.600 -0.011 0.000 0.970 25 K CA -0.039 56.245 56.287 -0.005 0.000 0.963 25 K CB 0.334 32.828 32.500 -0.011 0.000 0.913 25 K HN 0.545 nan 8.250 nan 0.000 0.502 26 Q N 1.149 120.942 119.800 -0.011 0.000 2.394 26 Q HA 0.080 4.419 4.340 -0.001 0.000 0.248 26 Q C -0.366 175.616 176.000 -0.029 0.000 0.992 26 Q CA -0.682 55.111 55.803 -0.016 0.000 0.888 26 Q CB 0.529 29.261 28.738 -0.011 0.000 1.257 26 Q HN 0.179 nan 8.270 nan 0.000 0.462 27 L N 1.223 122.426 121.223 -0.034 0.000 2.426 27 L HA 0.010 4.349 4.340 -0.001 0.000 0.271 27 L C 0.987 177.825 176.870 -0.052 0.000 1.169 27 L CA 0.859 55.667 54.840 -0.053 0.000 0.836 27 L CB 0.991 43.024 42.059 -0.045 0.000 1.112 27 L HN 0.813 nan 8.230 nan 0.000 0.465 28 S N 0.229 115.883 115.700 -0.077 0.000 2.687 28 S HA 0.285 4.754 4.470 -0.001 0.000 0.247 28 S C 0.159 174.709 174.600 -0.083 0.000 1.050 28 S CA -0.445 57.716 58.200 -0.066 0.000 1.063 28 S CB -0.126 63.038 63.200 -0.060 0.000 1.039 28 S HN 0.376 nan 8.310 nan 0.000 0.580 29 I N 0.293 120.784 120.570 -0.133 0.000 2.677 29 I HA 0.682 4.851 4.170 -0.001 0.000 0.305 29 I C -2.950 173.116 176.117 -0.086 0.000 0.988 29 I CA -3.180 58.022 61.300 -0.164 0.000 1.260 29 I CB -1.116 36.669 38.000 -0.359 0.000 1.410 29 I HN -0.250 nan 8.210 nan 0.000 0.523 30 P HA 0.116 nan 4.420 nan 0.000 0.267 30 P C -0.515 176.820 177.300 0.059 0.000 1.200 30 P CA -0.058 63.049 63.100 0.012 0.000 0.772 30 P CB 0.294 32.007 31.700 0.021 0.000 0.855 31 N N 2.228 120.930 118.700 0.003 0.000 2.399 31 N HA 0.162 4.902 4.740 -0.001 0.000 0.250 31 N C -0.355 174.951 175.510 -0.340 0.000 1.272 31 N CA 0.247 53.210 53.050 -0.146 0.000 0.928 31 N CB 0.344 38.659 38.487 -0.287 0.000 1.158 31 N HN 0.249 nan 8.380 nan 0.000 0.463 32 K N 1.158 121.217 120.400 -0.568 0.000 2.426 32 K HA 0.370 4.689 4.320 -0.001 0.000 0.251 32 K C -1.357 174.808 176.600 -0.725 0.000 0.941 32 K CA -0.586 55.367 56.287 -0.556 0.000 0.808 32 K CB 1.676 34.000 32.500 -0.294 0.000 1.265 32 K HN 0.441 nan 8.250 nan 0.000 0.432 33 Y N 0.281 120.574 120.300 -0.011 0.000 2.499 33 Y HA 0.278 4.828 4.550 0.000 0.000 0.347 33 Y C 0.008 175.916 175.900 0.013 0.000 0.987 33 Y CA -1.217 56.882 58.100 -0.001 0.000 1.044 33 Y CB 1.456 39.923 38.460 0.013 0.000 1.245 33 Y HN 0.624 nan 8.280 nan 0.000 0.461 34 N N 0.073 118.872 118.700 0.164 0.000 2.699 34 N HA -0.124 4.615 4.740 -0.001 0.000 0.257 34 N C -1.141 174.413 175.510 0.074 0.000 1.077 34 N CA 0.826 53.940 53.050 0.108 0.000 0.702 34 N CB -1.396 37.159 38.487 0.114 0.000 0.886 34 N HN 0.530 nan 8.380 nan 0.000 0.549 35 V N -2.695 117.260 119.914 0.068 0.000 3.001 35 V HA 0.726 4.845 4.120 -0.001 0.000 0.314 35 V C 0.366 176.522 176.094 0.103 0.000 1.099 35 V CA -1.157 61.175 62.300 0.054 0.000 0.989 35 V CB 2.776 34.612 31.823 0.022 0.000 1.040 35 V HN 0.081 nan 8.190 nan 0.000 0.434 36 I N 4.050 124.651 120.570 0.051 0.000 2.342 36 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 36 I C -0.238 176.016 176.117 0.229 0.000 1.010 36 I CA -0.145 61.204 61.300 0.082 0.000 1.308 36 I CB 0.726 38.724 38.000 -0.003 0.000 1.400 36 I HN 0.972 nan 8.210 nan 0.000 0.488 37 Y N 3.994 124.417 120.300 0.206 0.000 2.487 37 Y HA 0.875 5.423 4.550 -0.003 0.000 0.337 37 Y C -0.431 175.600 175.900 0.218 0.000 1.076 37 Y CA -1.340 56.931 58.100 0.286 0.000 1.115 37 Y CB 1.317 39.975 38.460 0.330 0.000 1.235 37 Y HN 0.573 nan 8.280 nan 0.000 0.468 38 A N 4.161 127.153 122.820 0.285 0.000 2.343 38 A HA 0.719 5.039 4.320 -0.001 0.000 0.316 38 A C -1.122 176.426 177.584 -0.060 0.000 1.104 38 A CA -0.916 51.072 52.037 -0.083 0.000 0.768 38 A CB 0.539 19.277 19.000 -0.437 0.000 1.213 38 A HN 0.810 nan 8.150 nan 0.000 0.456 39 I N 2.121 122.550 120.570 -0.236 0.000 2.331 39 I HA 0.513 4.682 4.170 -0.001 0.000 0.292 39 I C 0.546 176.384 176.117 -0.465 0.000 0.998 39 I CA -0.141 60.854 61.300 -0.508 0.000 1.267 39 I CB 1.693 39.330 38.000 -0.606 0.000 1.386 39 I HN 0.700 nan 8.210 nan 0.000 0.476 40 A N 8.009 130.613 122.820 -0.360 0.000 2.331 40 A HA 0.825 5.144 4.320 -0.001 0.000 0.320 40 A C -0.658 176.767 177.584 -0.265 0.000 1.138 40 A CA -0.488 51.364 52.037 -0.307 0.000 0.790 40 A CB 0.877 19.759 19.000 -0.196 0.000 1.206 40 A HN 0.689 nan 8.150 nan 0.000 0.470 41 I N 2.545 122.947 120.570 -0.280 0.000 2.410 41 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 41 I C -0.355 175.663 176.117 -0.164 0.000 1.009 41 I CA -0.655 60.529 61.300 -0.193 0.000 1.111 41 I CB 1.356 39.246 38.000 -0.184 0.000 1.262 41 I HN 0.742 nan 8.210 nan 0.000 0.443 42 N N 5.334 123.963 118.700 -0.118 0.000 2.725 42 N HA -0.218 4.521 4.740 -0.001 0.000 0.251 42 N C -0.181 175.216 175.510 -0.188 0.000 1.031 42 N CA 1.202 54.183 53.050 -0.115 0.000 0.720 42 N CB -0.903 37.524 38.487 -0.100 0.000 0.930 42 N HN 0.804 nan 8.380 nan 0.000 0.543 43 D N -1.914 118.361 120.400 -0.209 0.000 3.077 43 D HA -0.213 4.426 4.640 -0.001 0.000 0.212 43 D C 0.155 176.132 176.300 -0.538 0.000 1.125 43 D CA 1.510 55.291 54.000 -0.365 0.000 0.970 43 D CB -0.787 39.751 40.800 -0.437 0.000 1.110 43 D HN 0.826 nan 8.370 nan 0.000 0.419 44 E N 0.857 120.832 120.200 -0.374 0.000 2.151 44 E HA 0.340 4.689 4.350 -0.001 0.000 0.275 44 E C -0.264 176.135 176.600 -0.334 0.000 0.936 44 E CA -0.834 55.368 56.400 -0.330 0.000 0.777 44 E CB 1.192 30.747 29.700 -0.243 0.000 1.108 44 E HN 0.056 nan 8.360 nan 0.000 0.401 45 L N 6.123 127.145 121.223 -0.335 0.000 2.534 45 L HA 0.011 4.351 4.340 -0.001 0.000 0.271 45 L C 0.398 177.059 176.870 -0.348 0.000 1.178 45 L CA 0.558 55.165 54.840 -0.388 0.000 0.907 45 L CB 1.154 42.943 42.059 -0.450 0.000 1.164 45 L HN 0.604 nan 8.230 nan 0.000 0.482 46 V N 3.108 122.731 119.914 -0.485 0.000 3.570 46 V HA 0.370 4.490 4.120 -0.001 0.000 0.257 46 V C -0.138 175.676 176.094 -0.467 0.000 1.272 46 V CA -0.151 61.761 62.300 -0.647 0.000 1.079 46 V CB -0.532 30.515 31.823 -1.293 0.000 0.829 46 V HN 0.757 nan 8.190 nan 0.000 0.454 47 Y N -0.096 119.911 120.300 -0.488 0.000 2.480 47 Y HA 0.722 5.271 4.550 -0.003 0.000 0.329 47 Y C -1.494 174.271 175.900 -0.225 0.000 1.127 47 Y CA -1.496 56.467 58.100 -0.229 0.000 1.037 47 Y CB 1.914 40.316 38.460 -0.095 0.000 1.320 47 Y HN -0.017 nan 8.280 nan 0.000 0.446 48 I N 5.155 125.208 120.570 -0.861 0.000 2.406 48 I HA 0.664 4.833 4.170 -0.001 0.000 0.290 48 I C 0.233 175.667 176.117 -1.138 0.000 0.999 48 I CA -0.223 60.623 61.300 -0.758 0.000 1.124 48 I CB 1.134 38.925 38.000 -0.348 0.000 1.289 48 I HN 0.823 nan 8.210 nan 0.000 0.441 49 G N 6.119 114.264 108.800 -1.092 0.000 2.798 49 G HA2 0.757 4.717 3.960 -0.001 0.000 0.286 49 G HA3 0.757 4.717 3.960 -0.001 0.000 0.286 49 G C -1.315 173.270 174.900 -0.525 0.000 1.389 49 G CA -0.623 43.956 45.100 -0.869 0.000 0.894 49 G HN 0.571 nan 8.290 nan 0.000 0.488 50 K N -1.435 118.946 120.400 -0.032 0.000 2.469 50 K HA 0.811 5.130 4.320 -0.001 0.000 0.254 50 K C -1.531 175.264 176.600 0.324 0.000 0.939 50 K CA -0.789 55.592 56.287 0.156 0.000 0.812 50 K CB 2.492 35.036 32.500 0.073 0.000 1.301 50 K HN 0.621 nan 8.250 nan 0.000 0.433 51 T N 0.397 115.114 114.554 0.271 0.000 2.957 51 T HA 0.274 4.624 4.350 -0.001 0.000 0.336 51 T C -0.516 174.252 174.700 0.114 0.000 1.462 51 T CA -0.714 61.497 62.100 0.184 0.000 1.073 51 T CB 1.611 70.577 68.868 0.164 0.000 1.319 51 T HN 0.751 nan 8.240 nan 0.000 0.485 52 K N 1.685 122.138 120.400 0.089 0.000 2.365 52 K HA 0.202 4.521 4.320 -0.001 0.000 0.197 52 K C 0.506 177.201 176.600 0.158 0.000 1.042 52 K CA 0.161 56.513 56.287 0.107 0.000 0.987 52 K CB 0.226 32.775 32.500 0.082 0.000 0.779 52 K HN 0.336 nan 8.250 nan 0.000 0.484 53 N N 0.801 119.554 118.700 0.089 0.000 2.594 53 N HA 0.033 4.773 4.740 -0.001 0.000 0.280 53 N C -0.146 175.314 175.510 -0.083 0.000 1.156 53 N CA -0.151 52.938 53.050 0.065 0.000 0.831 53 N CB 1.401 39.962 38.487 0.124 0.000 1.379 53 N HN -0.093 nan 8.380 nan 0.000 0.536 54 L N 4.574 125.668 121.223 -0.215 0.000 2.027 54 L HA 0.162 4.501 4.340 -0.001 0.000 0.206 54 L C 2.158 178.874 176.870 -0.256 0.000 1.074 54 L CA 1.746 56.400 54.840 -0.310 0.000 0.745 54 L CB -0.273 41.455 42.059 -0.552 0.000 0.898 54 L HN 0.519 nan 8.230 nan 0.000 0.433 55 R N -0.507 119.891 120.500 -0.170 0.000 2.105 55 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 55 R C 2.330 178.585 176.300 -0.074 0.000 1.135 55 R CA 1.668 57.724 56.100 -0.075 0.000 0.967 55 R CB -0.331 29.958 30.300 -0.018 0.000 0.861 55 R HN 0.377 nan 8.270 nan 0.000 0.442 56 K N 0.617 120.981 120.400 -0.060 0.000 2.026 56 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 56 K C 2.204 178.768 176.600 -0.060 0.000 1.048 56 K CA 1.465 57.731 56.287 -0.035 0.000 0.929 56 K CB -0.020 32.474 32.500 -0.011 0.000 0.713 56 K HN -0.122 nan 8.250 nan 0.000 0.439 57 R N 1.334 121.762 120.500 -0.120 0.000 2.073 57 R HA -0.037 4.302 4.340 -0.001 0.000 0.234 57 R C 2.090 178.294 176.300 -0.161 0.000 1.134 57 R CA 1.693 57.683 56.100 -0.182 0.000 0.952 57 R CB -0.652 29.499 30.300 -0.249 0.000 0.850 57 R HN 0.342 nan 8.270 nan 0.000 0.433 58 I N 0.725 121.173 120.570 -0.203 0.000 2.286 58 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 58 I C 1.623 177.708 176.117 -0.054 0.000 1.115 58 I CA 1.189 62.359 61.300 -0.216 0.000 1.392 58 I CB -0.460 37.258 38.000 -0.470 0.000 1.065 58 I HN 0.245 nan 8.210 nan 0.000 0.418 59 N N 0.488 119.160 118.700 -0.046 0.000 2.166 59 N HA -0.243 4.496 4.740 -0.001 0.000 0.186 59 N C 1.782 177.305 175.510 0.022 0.000 1.019 59 N CA 1.321 54.368 53.050 -0.005 0.000 0.856 59 N CB -0.494 37.992 38.487 -0.001 0.000 0.993 59 N HN 0.440 nan 8.380 nan 0.000 0.426 60 Y N 0.649 120.882 120.300 -0.112 0.000 2.128 60 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 60 Y C 1.825 177.682 175.900 -0.072 0.000 1.154 60 Y CA 1.641 59.658 58.100 -0.138 0.000 1.149 60 Y CB -0.660 37.642 38.460 -0.262 0.000 0.976 60 Y HN -0.001 nan 8.280 nan 0.000 0.505 61 Y N 0.510 120.813 120.300 0.006 0.000 2.274 61 Y HA -0.136 4.415 4.550 0.002 0.000 0.290 61 Y C 2.529 178.418 175.900 -0.019 0.000 1.145 61 Y CA 1.563 59.645 58.100 -0.032 0.000 1.203 61 Y CB -0.535 38.043 38.460 0.195 0.000 0.984 61 Y HN 0.105 nan 8.280 nan 0.000 0.533 62 R N -0.869 119.703 120.500 0.119 0.000 2.148 62 R HA -0.068 4.271 4.340 -0.001 0.000 0.223 62 R C 1.707 178.095 176.300 0.146 0.000 1.088 62 R CA 1.737 57.897 56.100 0.099 0.000 0.985 62 R CB -0.294 30.029 30.300 0.038 0.000 0.880 62 R HN 0.443 nan 8.270 nan 0.000 0.451 63 T N -4.496 110.069 114.554 0.019 0.000 2.975 63 T HA 0.319 4.668 4.350 -0.001 0.000 0.261 63 T C 1.778 176.407 174.700 -0.119 0.000 0.984 63 T CA 0.245 62.330 62.100 -0.025 0.000 0.911 63 T CB 0.615 69.467 68.868 -0.026 0.000 1.127 63 T HN 0.083 nan 8.240 nan 0.000 0.514 64 A N 2.865 125.526 122.820 -0.265 0.000 1.892 64 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 64 A C 2.125 179.595 177.584 -0.191 0.000 1.188 64 A CA 2.044 53.856 52.037 -0.375 0.000 0.631 64 A CB -0.922 17.601 19.000 -0.794 0.000 0.822 64 A HN 0.703 nan 8.150 nan 0.000 0.447 65 I N -1.206 119.259 120.570 -0.175 0.000 2.756 65 I HA -0.113 4.056 4.170 -0.001 0.000 0.262 65 I C 1.155 177.182 176.117 -0.150 0.000 1.225 65 I CA 1.254 62.450 61.300 -0.172 0.000 1.472 65 I CB -0.916 36.926 38.000 -0.263 0.000 1.094 65 I HN 0.086 nan 8.210 nan 0.000 0.454 66 N N 1.589 120.207 118.700 -0.137 0.000 2.463 66 N HA -0.010 4.729 4.740 -0.001 0.000 0.181 66 N C 0.785 176.258 175.510 -0.062 0.000 1.078 66 N CA 0.350 53.343 53.050 -0.095 0.000 0.902 66 N CB -0.031 38.412 38.487 -0.073 0.000 0.970 66 N HN 0.653 nan 8.380 nan 0.000 0.451 74 S N 1.404 117.142 115.700 0.062 0.000 2.661 74 S HA 0.203 4.672 4.470 -0.001 0.000 0.245 74 S C 1.166 175.777 174.600 0.018 0.000 1.117 74 S CA -0.325 57.911 58.200 0.061 0.000 1.091 74 S CB 0.479 63.670 63.200 -0.015 0.000 0.887 74 S HN 0.345 nan 8.310 nan 0.000 0.491 75 T N 3.200 117.749 114.554 -0.007 0.000 2.674 75 T HA -0.089 4.260 4.350 -0.001 0.000 0.265 75 T C 1.706 176.295 174.700 -0.185 0.000 1.039 75 T CA 1.453 63.492 62.100 -0.101 0.000 1.150 75 T CB -0.208 68.580 68.868 -0.133 0.000 0.864 75 T HN 0.489 nan 8.240 nan 0.000 0.427 76 K N 0.934 121.237 120.400 -0.162 0.000 2.057 76 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 76 K C 2.765 179.339 176.600 -0.043 0.000 1.049 76 K CA 1.308 57.427 56.287 -0.280 0.000 0.931 76 K CB -0.318 32.127 32.500 -0.093 0.000 0.714 76 K HN 0.197 nan 8.250 nan 0.000 0.440 77 S N 0.752 116.559 115.700 0.179 0.000 2.359 77 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 77 S C 2.100 176.843 174.600 0.238 0.000 1.035 77 S CA 1.392 59.743 58.200 0.252 0.000 1.018 77 S CB -0.222 63.057 63.200 0.132 0.000 0.876 77 S HN 0.380 nan 8.310 nan 0.000 0.448 78 A N 1.365 124.230 122.820 0.075 0.000 1.902 78 A HA 0.045 4.365 4.320 -0.001 0.000 0.217 78 A C 2.253 179.862 177.584 0.042 0.000 1.181 78 A CA 1.490 53.550 52.037 0.038 0.000 0.623 78 A CB -0.839 18.134 19.000 -0.046 0.000 0.818 78 A HN 0.588 nan 8.150 nan 0.000 0.443 79 L N -0.698 120.477 121.223 -0.079 0.000 2.083 79 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 79 L C 2.427 179.359 176.870 0.104 0.000 1.083 79 L CA 1.114 55.892 54.840 -0.102 0.000 0.752 79 L CB -0.460 41.276 42.059 -0.538 0.000 0.899 79 L HN 0.396 nan 8.230 nan 0.000 0.433 80 I N -1.158 119.499 120.570 0.145 0.000 2.252 80 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 80 I C 2.416 178.568 176.117 0.059 0.000 1.102 80 I CA 1.142 62.533 61.300 0.152 0.000 1.385 80 I CB -0.323 37.744 38.000 0.111 0.000 1.064 80 I HN 0.238 nan 8.210 nan 0.000 0.414 81 H N 0.315 119.422 119.070 0.061 0.000 2.321 81 H HA -0.154 4.400 4.556 -0.002 0.000 0.300 81 H C 2.577 177.925 175.328 0.034 0.000 1.087 81 H CA 2.078 58.151 56.048 0.041 0.000 1.319 81 H CB -0.172 29.602 29.762 0.019 0.000 1.379 81 H HN 0.342 nan 8.280 nan 0.000 0.501 82 S N 0.173 115.964 115.700 0.150 0.000 2.383 82 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 82 S C 2.416 177.059 174.600 0.072 0.000 1.026 82 S CA 0.754 59.007 58.200 0.088 0.000 0.981 82 S CB -0.503 62.731 63.200 0.057 0.000 0.818 82 S HN 0.466 nan 8.310 nan 0.000 0.472 83 A N 2.102 124.972 122.820 0.084 0.000 1.902 83 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 83 A C 2.343 179.952 177.584 0.043 0.000 1.181 83 A CA 1.419 53.497 52.037 0.069 0.000 0.623 83 A CB -0.895 18.161 19.000 0.093 0.000 0.818 83 A HN 0.534 nan 8.150 nan 0.000 0.443 84 L N -0.871 120.374 121.223 0.037 0.000 2.083 84 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 84 L C 2.525 179.411 176.870 0.027 0.000 1.083 84 L CA 1.625 56.477 54.840 0.019 0.000 0.752 84 L CB -0.350 41.706 42.059 -0.006 0.000 0.899 84 L HN 0.347 nan 8.230 nan 0.000 0.433 85 K N -0.077 120.348 120.400 0.042 0.000 2.211 85 K HA -0.143 4.176 4.320 -0.001 0.000 0.203 85 K C 1.678 178.294 176.600 0.028 0.000 1.050 85 K CA 0.936 57.247 56.287 0.039 0.000 0.945 85 K CB 0.030 32.560 32.500 0.050 0.000 0.732 85 K HN 0.347 nan 8.250 nan 0.000 0.451 86 E N -0.441 119.776 120.200 0.028 0.000 2.511 86 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 86 E C 0.683 177.291 176.600 0.014 0.000 1.066 86 E CA 0.317 56.730 56.400 0.021 0.000 0.871 86 E CB 0.330 30.044 29.700 0.023 0.000 0.863 86 E HN 0.461 nan 8.360 nan 0.000 0.520 87 G N 1.167 109.975 108.800 0.013 0.000 2.136 87 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.242 87 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.242 87 G C 0.230 175.132 174.900 0.003 0.000 0.989 87 G CA 0.264 45.368 45.100 0.008 0.000 0.682 87 G HN 0.228 nan 8.290 nan 0.000 0.522 88 S N -0.235 115.468 115.700 0.005 0.000 2.601 88 S HA 0.468 4.937 4.470 -0.001 0.000 0.271 88 S C 0.529 175.126 174.600 -0.006 0.000 1.305 88 S CA -0.346 57.851 58.200 -0.004 0.000 1.022 88 S CB 1.524 64.723 63.200 -0.002 0.000 0.940 88 S HN 0.513 nan 8.310 nan 0.000 0.525 89 K N 2.087 122.477 120.400 -0.015 0.000 2.339 89 K HA 0.330 4.650 4.320 -0.001 0.000 0.286 89 K C -1.373 175.214 176.600 -0.022 0.000 1.050 89 K CA -0.209 56.071 56.287 -0.012 0.000 0.956 89 K CB 0.293 32.786 32.500 -0.012 0.000 0.990 89 K HN 0.328 nan 8.250 nan 0.000 0.475 90 V N 4.894 124.806 119.914 -0.004 0.000 2.407 90 V HA 0.294 4.413 4.120 -0.001 0.000 0.291 90 V C -0.759 175.358 176.094 0.037 0.000 1.018 90 V CA -0.746 61.546 62.300 -0.013 0.000 0.842 90 V CB 1.430 33.259 31.823 0.010 0.000 0.996 90 V HN 0.856 nan 8.190 nan 0.000 0.426 91 E N 3.411 123.619 120.200 0.013 0.000 2.312 91 E HA 0.653 5.002 4.350 -0.001 0.000 0.267 91 E C -1.615 175.037 176.600 0.086 0.000 0.894 91 E CA -0.649 55.816 56.400 0.108 0.000 0.773 91 E CB 2.854 32.632 29.700 0.129 0.000 1.241 91 E HN 0.511 nan 8.360 nan 0.000 0.432 92 F N 1.353 121.376 119.950 0.123 0.000 2.458 92 F HA 0.419 4.945 4.527 -0.001 0.000 0.336 92 F C -0.578 175.345 175.800 0.205 0.000 1.114 92 F CA -0.558 57.575 58.000 0.222 0.000 0.987 92 F CB 0.979 40.111 39.000 0.220 0.000 1.130 92 F HN 0.377 nan 8.300 nan 0.000 0.458 93 Y N 1.421 121.898 120.300 0.295 0.000 2.487 93 Y HA 0.751 5.300 4.550 -0.002 0.000 0.337 93 Y C -0.131 176.006 175.900 0.394 0.000 1.076 93 Y CA -1.128 57.154 58.100 0.304 0.000 1.115 93 Y CB 2.073 40.652 38.460 0.198 0.000 1.235 93 Y HN 0.592 nan 8.280 nan 0.000 0.468 94 A N 2.970 126.065 122.820 0.458 0.000 2.422 94 A HA 0.685 5.005 4.320 -0.001 0.000 0.302 94 A C -1.305 176.294 177.584 0.025 0.000 1.041 94 A CA -0.892 51.300 52.037 0.258 0.000 0.708 94 A CB 1.425 20.458 19.000 0.056 0.000 1.257 94 A HN 0.805 nan 8.150 nan 0.000 0.414 95 R N 2.028 122.342 120.500 -0.310 0.000 2.255 95 R HA 0.428 4.767 4.340 -0.001 0.000 0.326 95 R C -0.716 175.458 176.300 -0.210 0.000 0.986 95 R CA -0.475 55.290 56.100 -0.559 0.000 0.847 95 R CB 0.953 30.465 30.300 -1.314 0.000 1.111 95 R HN 0.737 nan 8.270 nan 0.000 0.452 96 Q N 3.606 123.349 119.800 -0.094 0.000 2.293 96 Q HA 0.191 4.530 4.340 -0.001 0.000 0.263 96 Q C -1.155 174.885 176.000 0.067 0.000 1.002 96 Q CA 0.029 55.836 55.803 0.007 0.000 0.910 96 Q CB 0.693 29.456 28.738 0.041 0.000 1.185 96 Q HN 0.697 nan 8.270 nan 0.000 0.401 97 C N 3.671 123.025 119.300 0.090 0.000 2.711 97 C HA 0.888 5.347 4.460 -0.001 0.000 0.410 97 C C -0.552 174.584 174.990 0.242 0.000 1.553 97 C CA -0.587 58.506 59.018 0.125 0.000 1.759 97 C CB 0.532 28.267 27.740 -0.009 0.000 2.077 97 C HN 0.926 nan 8.230 nan 0.000 0.483 98 F N -0.924 119.044 119.950 0.031 0.000 2.789 98 F HA 0.599 5.125 4.527 -0.001 0.000 0.319 98 F C -1.165 174.651 175.800 0.026 0.000 1.168 98 F CA -0.923 57.095 58.000 0.031 0.000 0.934 98 F CB 0.745 39.760 39.000 0.025 0.000 1.375 98 F HN 0.286 nan 8.300 nan 0.000 0.480 99 N N 1.237 120.076 118.700 0.232 0.000 2.362 99 N HA 0.633 5.372 4.740 -0.001 0.000 0.298 99 N C -1.520 174.131 175.510 0.234 0.000 1.048 99 N CA -0.408 52.707 53.050 0.108 0.000 0.858 99 N CB 2.275 40.810 38.487 0.080 0.000 1.218 99 N HN 0.622 nan 8.380 nan 0.000 0.488 100 L N 0.932 122.231 121.223 0.127 0.000 2.329 100 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 100 L C 0.248 177.162 176.870 0.073 0.000 1.014 100 L CA -0.346 54.585 54.840 0.151 0.000 0.814 100 L CB 1.683 43.833 42.059 0.151 0.000 1.257 100 L HN 0.392 nan 8.230 nan 0.000 0.424 104 N N 1.342 120.045 118.700 0.005 0.000 3.512 104 N HA 0.442 5.181 4.740 -0.001 0.000 0.360 104 N C 0.788 176.299 175.510 0.003 0.000 1.593 104 N CA -0.764 52.288 53.050 0.004 0.000 0.672 104 N CB 0.160 38.649 38.487 0.004 0.000 2.105 104 N HN 0.291 nan 8.380 nan 0.000 0.645 105 E N -0.211 119.990 120.200 0.002 0.000 2.209 105 E HA 0.027 4.377 4.350 -0.001 0.000 0.196 105 E C 1.248 177.848 176.600 0.001 0.000 0.993 105 E CA 0.972 57.373 56.400 0.002 0.000 0.819 105 E CB -0.362 29.339 29.700 0.001 0.000 0.745 105 E HN 0.435 nan 8.360 nan 0.000 0.477 106 L N -0.655 120.569 121.223 0.002 0.000 2.554 106 L HA 0.179 4.519 4.340 -0.001 0.000 0.226 106 L C 1.154 178.025 176.870 0.001 0.000 1.137 106 L CA 0.204 55.044 54.840 0.001 0.000 0.863 106 L CB -0.352 41.708 42.059 0.001 0.000 0.985 106 L HN 0.320 nan 8.230 nan 0.000 0.451 107 G N -0.369 108.432 108.800 0.002 0.000 2.445 107 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.212 107 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.212 107 G C -0.271 174.631 174.900 0.003 0.000 1.217 107 G CA -0.315 44.786 45.100 0.002 0.000 1.002 107 G HN 0.018 nan 8.290 nan 0.000 0.574 111 I N 2.212 122.775 120.570 -0.011 0.000 2.436 111 I HA 0.697 4.867 4.170 -0.001 0.000 0.289 111 I C 0.229 176.305 176.117 -0.069 0.000 1.010 111 I CA -0.534 60.744 61.300 -0.037 0.000 1.098 111 I CB 1.725 39.700 38.000 -0.042 0.000 1.266 111 I HN 0.833 nan 8.210 nan 0.000 0.434 112 A N 3.473 126.248 122.820 -0.075 0.000 2.260 112 A HA 0.487 4.806 4.320 -0.001 0.000 0.308 112 A C 1.200 178.688 177.584 -0.161 0.000 1.254 112 A CA -0.040 51.935 52.037 -0.103 0.000 0.874 112 A CB 0.157 19.127 19.000 -0.050 0.000 1.153 112 A HN 0.887 nan 8.150 nan 0.000 0.527 113 T N 0.948 115.323 114.554 -0.298 0.000 2.962 113 T HA -0.172 4.178 4.350 -0.001 0.000 0.270 113 T C 1.618 176.220 174.700 -0.164 0.000 1.088 113 T CA 1.555 63.460 62.100 -0.326 0.000 1.127 113 T CB -0.913 67.567 68.868 -0.646 0.000 0.883 113 T HN 0.815 nan 8.240 nan 0.000 0.493 114 I N 0.013 120.520 120.570 -0.106 0.000 2.335 114 I HA -0.109 4.060 4.170 -0.001 0.000 0.251 114 I C 1.635 177.739 176.117 -0.022 0.000 1.129 114 I CA 1.766 63.049 61.300 -0.028 0.000 1.402 114 I CB -0.584 37.422 38.000 0.009 0.000 1.069 114 I HN -0.031 nan 8.210 nan 0.000 0.424 115 D N 1.596 121.971 120.400 -0.043 0.000 2.224 115 D HA -0.021 4.618 4.640 -0.001 0.000 0.205 115 D C 2.398 178.668 176.300 -0.049 0.000 0.965 115 D CA 1.218 55.196 54.000 -0.035 0.000 0.852 115 D CB -0.033 40.745 40.800 -0.036 0.000 0.947 115 D HN 0.473 nan 8.370 nan 0.000 0.494 116 L N 0.392 121.573 121.223 -0.071 0.000 2.102 116 L HA 0.008 4.347 4.340 -0.001 0.000 0.202 116 L C 2.138 178.955 176.870 -0.088 0.000 1.076 116 L CA 0.886 55.677 54.840 -0.082 0.000 0.761 116 L CB -0.316 41.683 42.059 -0.100 0.000 0.921 116 L HN -0.079 nan 8.230 nan 0.000 0.444 117 E N 0.523 120.686 120.200 -0.063 0.000 2.230 117 E HA -0.040 4.309 4.350 -0.001 0.000 0.192 117 E C 2.299 178.920 176.600 0.036 0.000 0.987 117 E CA 0.763 57.132 56.400 -0.052 0.000 0.841 117 E CB 0.050 29.797 29.700 0.078 0.000 0.783 117 E HN 0.424 nan 8.360 nan 0.000 0.481 118 A N 2.414 125.270 122.820 0.061 0.000 1.865 118 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 118 A C -0.282 177.301 177.584 -0.001 0.000 1.191 118 A CA 1.296 53.376 52.037 0.071 0.000 0.623 118 A CB -1.482 17.526 19.000 0.013 0.000 0.826 118 A HN 0.129 nan 8.150 nan 0.000 0.444 119 P HA -0.109 nan 4.420 nan 0.000 0.217 119 P C 1.410 178.626 177.300 -0.139 0.000 1.150 119 P CA 0.838 63.889 63.100 -0.081 0.000 0.832 119 P CB -0.149 31.505 31.700 -0.075 0.000 0.787 120 L N -2.802 118.293 121.223 -0.214 0.000 2.056 120 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 120 L C 2.315 178.896 176.870 -0.481 0.000 1.078 120 L CA 1.342 55.968 54.840 -0.356 0.000 0.749 120 L CB -0.948 40.834 42.059 -0.462 0.000 0.901 120 L HN -0.099 nan 8.230 nan 0.000 0.433 121 F N 0.131 119.874 119.950 -0.346 0.000 2.186 121 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 121 F C 2.378 177.898 175.800 -0.467 0.000 1.090 121 F CA 1.153 58.826 58.000 -0.544 0.000 1.307 121 F CB -0.489 38.340 39.000 -0.286 0.000 1.019 121 F HN -0.074 nan 8.300 nan 0.000 0.489 122 I N -0.204 120.313 120.570 -0.089 0.000 2.226 122 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 122 I C 2.490 178.545 176.117 -0.104 0.000 1.100 122 I CA 1.402 62.652 61.300 -0.084 0.000 1.374 122 I CB -0.427 37.528 38.000 -0.075 0.000 1.057 122 I HN 0.083 nan 8.210 nan 0.000 0.413 123 K N 0.908 121.219 120.400 -0.148 0.000 2.103 123 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 123 K C 2.192 178.691 176.600 -0.169 0.000 1.052 123 K CA 1.104 57.311 56.287 -0.132 0.000 0.945 123 K CB 0.006 32.424 32.500 -0.136 0.000 0.722 123 K HN 0.094 nan 8.250 nan 0.000 0.443 124 L N 0.292 121.319 121.223 -0.327 0.000 2.027 124 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 124 L C 1.649 178.349 176.870 -0.284 0.000 1.074 124 L CA 1.779 56.367 54.840 -0.420 0.000 0.745 124 L CB -0.335 41.237 42.059 -0.812 0.000 0.898 124 L HN 0.112 nan 8.230 nan 0.000 0.433 125 F N -0.935 118.910 119.950 -0.175 0.000 2.530 125 F HA 0.229 4.755 4.527 -0.002 0.000 0.292 125 F C 1.226 176.975 175.800 -0.085 0.000 1.109 125 F CA -0.090 57.721 58.000 -0.314 0.000 1.450 125 F CB -1.093 37.646 39.000 -0.435 0.000 1.114 125 F HN 0.164 nan 8.300 nan 0.000 0.560 126 N N 0.999 119.758 118.700 0.098 0.000 2.688 126 N HA -0.158 4.581 4.740 -0.001 0.000 0.258 126 N C -2.800 172.773 175.510 0.105 0.000 1.016 126 N CA -0.031 53.069 53.050 0.083 0.000 0.747 126 N CB -0.888 37.647 38.487 0.081 0.000 0.895 126 N HN 0.059 nan 8.380 nan 0.000 0.543 127 P HA 0.137 nan 4.420 nan 0.000 0.269 127 P C -1.660 175.714 177.300 0.124 0.000 1.209 127 P CA -1.108 62.028 63.100 0.060 0.000 0.776 127 P CB 0.397 32.085 31.700 -0.020 0.000 0.876 128 P HA -0.140 nan 4.420 nan 0.000 0.216 128 P C 0.699 178.248 177.300 0.415 0.000 1.150 128 P CA 1.468 64.712 63.100 0.241 0.000 0.837 128 P CB -0.189 31.661 31.700 0.250 0.000 0.786 129 W N -0.655 120.722 121.300 0.129 0.000 2.905 129 W HA 0.087 4.745 4.660 -0.003 0.000 0.251 129 W C 0.113 176.791 176.519 0.265 0.000 1.305 129 W CA 0.096 57.544 57.345 0.171 0.000 1.465 129 W CB -1.976 27.584 29.460 0.166 0.000 1.122 129 W HN -0.033 nan 8.180 nan 0.000 0.659 130 N N 1.027 119.990 118.700 0.438 0.000 2.739 130 N HA 0.186 4.925 4.740 -0.001 0.000 0.266 130 N C -0.006 175.616 175.510 0.187 0.000 1.168 130 N CA 0.168 53.392 53.050 0.290 0.000 1.055 130 N CB -0.054 38.505 38.487 0.118 0.000 1.393 130 N HN -0.132 nan 8.380 nan 0.000 0.514 131 I N 0.000 120.677 120.570 0.179 0.000 2.984 131 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 131 I CA 0.000 61.368 61.300 0.113 0.000 1.566 131 I CB 0.000 38.054 38.000 0.090 0.000 1.214 131 I HN 0.000 nan 8.210 nan 0.000 0.494